Crystallography Open Database

Information card for entry 7155983

Preview

Coordinates	7155983.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H12 N2 O5
Calculated formula	C12 H12 N2 O5
SMILES	[C@H]12/C(CC[C@@H](CO2)O1)=N/Oc1ccc(cc1)N(=O)=O
Title of publication	Structure-reactivity correlations of the abnormal Beckmann reaction of dihydrolevoglucosenone oxime
Authors of publication	Alhifthi, Amani; Harris, Benjamin L.; Goerigk, Lars; White, Jonathan; Williams, Spencer J.
Journal of publication	Organic & Biomolecular Chemistry
Year of publication	2017
a	6.7738 ± 0.0002 Å
b	11.4773 ± 0.0003 Å
c	14.8982 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	1158.26 ± 0.06 Å³
Cell temperature	130 ± 0.1 K
Ambient diffraction temperature	130 ± 0.1 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.033
Residual factor for significantly intense reflections	0.0298
Weighted residual factors for significantly intense reflections	0.0759
Weighted residual factors for all reflections included in the refinement	0.0795
Goodness-of-fit parameter for all reflections included in the refinement	1.068
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
203212 (current)	2017-11-15	cif/ Adding structures of 7155979, 7155980, 7155981, 7155982, 7155983, 7155984, 7155985, 7155986 via cif-deposit CGI script.	7155983.cif